2-HYDROXY-5-{[(1E)-2-PHENYLETHYLIDENE]AMINO}-L-TYROSINE
Thuốc Gốc
Small Molecule
CTHH: C17H18N2O4
PTK: 314.3358
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C17H18N2O4
Phân tử khối
314.3358
Monoisotopic mass
314.126657074
InChI
InChI=1S/C17H18N2O4/c18-13(17(22)23)8-12-9-14(16(21)10-15(12)20)19-7-6-11-4-2-1-3-5-11/h1-5,7,9-10,13,20-21H,6,8,18H2,(H,22,23)/b19-7+/t13-/m0/s1
InChI Key
InChIKey=BSKROLLIUIDPDT-KUJOXMSCSA-N
IUPAC Name
(2S)-2-amino-3-{2,4-dihydroxy-5-[(E)-(2-phenylethylidene)amino]phenyl}propanoic acid
Traditional IUPAC Name
(2S)-2-amino-3-{2,4-dihydroxy-5-[(E)-(2-phenylethylidene)amino]phenyl}propanoic acid
SMILES
[H][C@](N)(CC1=CC(\N=C\CC2=CC=CC=C2)=C(O)C=C1O)C(O)=O
Độ hòa tan
7.92e-02 g/l
logP
-0.16
logS
-3.6
pKa (strongest acidic)
1.46
pKa (Strongest Basic)
9.09
PSA
116.14 Å2
Refractivity
88.21 m3·mol-1
Polarizability
32.53 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
6
H Bond Donor Count
4
Physiological Charge
0
Number of Rings
2
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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